3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride

C10H17ClN4 — CID 19610889

IUPAC3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESCc1cnn(C2CN3CCC2CC3)n1.Cl
InChIInChI=1S/C10H16N4.ClH/c1-8-6-11-14(12-8)10-7-13-4-2-9(10)3-5-13;/h6,9-10H,2-5,7H2,1H3;1H
InChIKeyPDEBSFJDEAJINE-UHFFFAOYSA-N
MW228.73 g/mol
LogP1.28
Rot. Bonds1

About 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride

3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride (PubChem CID 19610889) has the molecular formula C10H17ClN4 and a molecular weight of 228.73 g/mol. Its IUPAC name is 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride.

Molecular Properties

Compound Name3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride
PubChem CID19610889
Molecular FormulaC10H17ClN4
Molecular Weight228.73 g/mol
Exact Mass228.11
IUPAC Name3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride
SMILESCc1cnn(C2CN3CCC2CC3)n1.Cl
InChIInChI=1S/C10H16N4.ClH/c1-8-6-11-14(12-8)10-7-13-4-2-9(10)3-5-13;/h6,9-10H,2-5,7H2,1H3;1H
InChIKeyPDEBSFJDEAJINE-UHFFFAOYSA-N
XLogP1.28
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.73
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.1]heptane;hydrochloride
CID 19610961
3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.2]octane
CID 15669977
3-(3-methyl-1,2,4-triazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 15669971
(3R,4R)-3-(5-methyltetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 58732567
3-(tetrazol-2-yl)-1-azabicyclo[2.2.1]heptane;hydrochloride
CID 19610931
3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 67460046
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 99928811
3-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1H-imidazole-2-thione
CID 81335487
(3S)-3-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-azabicyclo[2.2.2]octane
CID 99927899
(4S)-3-(4-ethylpyrazol-1-yl)-1-azabicyclo[2.2.1]heptane
CID 84663558
[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125157063
3-(5-iodotetrazol-2-yl)-1-azabicyclo[2.2.1]heptane
CID 19610924

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride?
The IUPAC name of 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride (CID 19610889) is 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride.
What is the SMILES notation for 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride?
The canonical SMILES for 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride is Cc1cnn(C2CN3CCC2CC3)n1.Cl.
What is the InChIKey of 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride?
The InChIKey is PDEBSFJDEAJINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4.ClH/c1-8-6-11-14(12-8)10-7-13-4-2-9(10)3-5-13;/h6,9-10H,2-5,7H2,1H3;1H.
What are the key properties of 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride?
3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride has a molecular weight of 228.73 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyltriazol-2-yl)-1-azabicyclo[2.2.2]octane;hydrochloride is sourced from PubChem (CID 19610889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).